B   LATTICE,NONEQUIV.ATOMS   6  140 I4/mcm                                     
MODE OF CALC=RELA unit=bohr                                                    
 29.284708 29.284708 24.330980 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.50000000 Z=0.75000000
In         NPT=  781  R0=.000010000 RMT= 2.29        Z:  49.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.27215000 Y=0.00000000 Z=0.25000000
          MULT= 8          ISPLIT= 8
      -2: X=0.72785000 Y=0.00000000 Z=0.75000000
      -2: X=0.00000000 Y=0.27215000 Z=0.25000000
      -2: X=0.00000000 Y=0.72785000 Z=0.75000000
      -2: X=0.72785000 Y=0.00000000 Z=0.25000000
      -2: X=0.27215000 Y=0.00000000 Z=0.75000000
      -2: X=0.00000000 Y=0.72785000 Z=0.25000000
      -2: X=0.00000000 Y=0.27215000 Z=0.75000000
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.16788000 Y=0.66788000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -3: X=0.83212000 Y=0.33212000 Z=0.00000000
      -3: X=0.33212000 Y=0.16788000 Z=0.00000000
      -3: X=0.66788000 Y=0.83212000 Z=0.00000000
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.57879000 Y=0.07879000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -4: X=0.42121000 Y=0.92121000 Z=0.00000000
      -4: X=0.92121000 Y=0.57879000 Z=0.00000000
      -4: X=0.07879000 Y=0.42121000 Z=0.00000000
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.00000000 Z=0.50000000
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.08810000 Y=0.58810000 Z=0.15770000
          MULT= 8          ISPLIT= 8
      -6: X=0.91190000 Y=0.41190000 Z=0.84230000
      -6: X=0.41190000 Y=0.08810000 Z=0.15770000
      -6: X=0.58810000 Y=0.91190000 Z=0.84230000
      -6: X=0.91190000 Y=0.41190000 Z=0.15770000
      -6: X=0.08810000 Y=0.58810000 Z=0.84230000
      -6: X=0.58810000 Y=0.91190000 Z=0.15770000
      -6: X=0.41190000 Y=0.08810000 Z=0.84230000
O          NPT=  781  R0=.000100000 RMT= 1.97        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000